pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate

C38H37N3O6S4 — CID 171669799

About pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate

pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 171669799) has the molecular formula C38H37N3O6S4 and a molecular weight of 760.00 g/mol. Its IUPAC name is pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 171669799
• Molecular Formula: C38H37N3O6S4
• Molecular Weight: 760.00 g/mol
• Exact Mass: 759.16
• IUPAC Name: pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: CCC(/C=C1\Sc2c(ccc3ccccc23)N1CCCS(=O)(=O)O)=C\c1sc2c3ccccc3ccc2[n+]1CCCS(=O)(=O)[O-].c1ccncc1
• InChI: InChI=1S/C33H32N2O6S4.C5H5N/c1-2-23(21-30-34(17-7-19-44(36,37)38)28-15-13-24-9-3-5-11-26(24)32(28)42-30)22-31-35(18-8-20-45(39,40)41)29-16-14-25-10-4-6-12-27(25)33(29)43-31;1-2-4-6-5-3-1/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);1-5H
• InChIKey: KWRFRJVFSKSDFH-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 131.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.00
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 171669799) is pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCC(/C=C1\Sc2c(ccc3ccccc23)N1CCCS(=O)(=O)O)=C\c1sc2c3ccccc3ccc2[n+]1CCCS(=O)(=O)[O-].c1ccncc1.

What is the InChIKey of pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is KWRFRJVFSKSDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6S4.C5H5N/c1-2-23(21-30-34(17-7-19-44(36,37)38)28-15-13-24-9-3-5-11-26(24)32(28)42-30)22-31-35(18-8-20-45(39,40)41)29-16-14-25-10-4-6-12-27(25)33(29)43-31;1-2-4-6-5-3-1/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);1-5H.

What are the key properties of pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate?

pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 760.00 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyridine;3-[2-[(E)-2-[(Z)-[3-(3-sulfopropyl)benzo[g][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 171669799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).